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Chemical ID: 5221971
Chemical ID:
5221971
Name [?]:
None
SMILES [?]:
CCCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
InChi [?]:
InChI=1/C18H23NO3/c1-3-6-12-7-5-8-13-14-9-10-22-18(4-2,11-15(20)21)17(14)19-16(12)13/h5,7-8,19H,3-4,6,9-11H2,1-2H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,18,2,17,6,3,5,7,13,14,19,4,8,12,20,9,11,16,10,21,22,15/E:(20,21)/rA:22cCCCCCCCCCNCCCCOCCCCCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s8d11;s12;s13;s14;s11s15;s16;s17;s16;s19;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H23NO3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.89583 |
Area: | 477.621 |
Solvation: | -3.0447 |
Coulombic: | -46.6938 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 301.38 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.03 |
LogP (Chemaxon): | 3.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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